CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00600 (659)

Formula C₁₃H₁₂O₂

MW 200.24

InChIKey VYQNWZOUAUKGHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.9712

PSA 29.46

MR 59.444

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.88247

PM7_Total_Energy_ev -2348.45953

PM7_Electronic_Energy_ev -13364.18211

PM7_Dipole_Debye 2.69434

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.104

PM7_COSMO_Area_square_ang 241.39

PM7_COSMO_Volue_cubic_ang 246.55

PM7_Electron_Affinity_ev 0.104

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.240766214001405

OPENEYE_Name 4-benzyloxyphenol

SMILES c1ccc(cc1)COc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)OCc1ccccc1

InChI 1/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

InChI_3D 1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;0,3.0104,0;3.4731,6.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;3.4731,6.5156,0;

Duplicates DB00600

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.sdf

Formula	C₁₃H₁₂O₂
MW	200.24
InChIKey	VYQNWZOUAUKGHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.9712
PSA	29.46
MR	59.444
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.88247
PM7_Total_Energy_ev	-2348.45953
PM7_Electronic_Energy_ev	-13364.18211
PM7_Dipole_Debye	2.69434
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.104
PM7_COSMO_Area_square_ang	241.39
PM7_COSMO_Volue_cubic_ang	246.55
PM7_Electron_Affinity_ev	0.104
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.240766214001405
OPENEYE_Name	4-benzyloxyphenol
SMILES	c1ccc(cc1)COc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)OCc1ccccc1
InChI	1/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChI_3D	1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,10,11,12,14,15/E:(2,3)(4,5)(6,7)(8,9)/rA:27nCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;0,2.0104,0;2.6071,5.5156,0;.866,4.5104,0;0,3.0104,0;3.4731,6.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;-.5,3.0104,0;.5,3.0104,0;3.4731,6.5156,0;
Duplicates	DB00600
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00600.sdf